#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20005053
loop_
_publ_author_name
'Reilly, Anthony M.'
'Cooper, Richard I.'
'Adjiman, Claire S.'
'Bhattacharya, Saswata'
'Boese, A. Daniel'
'Brandenburg, Jan Gerit'
'Bygrave, Peter J.'
'Bylsma, Rita'
'Campbell, Josh E.'
'Car, Roberto'
'Case, David H.'
'Chadha, Renu'
'Cole, Jason C.'
'Cosburn, Katherine'
'Cuppen, Herma M.'
'Curtis, Farren'
'Day, Graeme M.'
'DiStasio Jr, Robert A.'
'Dzyabchenko, Alexander'
'van Eijck, Bouke P.'
'Elking, Dennis M.'
'van den Ende, Joost A.'
'Facelli, Julio C.'
'Ferraro, Marta B.'
'Fusti-Molnar, Laszlo'
'Gatsiou, Christina-Anna'
'Gee, Thomas S.'
'de Gelder, René'
'Ghiringhelli, Luca M.'
'Goto, Hitoshi'
'Grimme, Stefan'
'Guo, Rui'
'Hofmann, Detlef W. M.'
'Hoja, Johannes'
'Hylton, Rebecca K.'
'Iuzzolino, Luca'
'Jankiewicz, Wojciech'
'de Jong, Daniël T.'
'Kendrick, John'
'de Klerk, Niek J. J.'
'Ko, Hsin-Yu'
'Kuleshova, Liudmila N.'
'Li, Xiayue'
'Lohani, Sanjaya'
'Leusen, Frank J. J.'
'Lund, Albert M.'
'Lv, Jian'
'Ma, Yanming'
'Marom, Noa'
'Masunov, Artëm E.'
'McCabe, Patrick'
'McMahon, David P.'
'Meekes, Hugo'
'Metz, Michael P.'
'Misquitta, Alston J.'
'Mohamed, Sharmarke'
'Monserrat, Bartomeu'
'Needs, Richard J.'
'Neumann, Marcus A.'
'Nyman, Jonas'
'Obata, Shigeaki'
'Oberhofer, Harald'
'Oganov, Artem R.'
'Orendt, Anita M.'
'Pagola, Gabriel I.'
'Pantelides, Constantinos C.'
'Pickard, Chris J.'
'Podeszwa, Rafal'
'Price, Louise S.'
'Price, Sarah L.'
'Pulido, Angeles'
'Read, Murray G.'
'Reuter, Karsten'
'Schneider, Elia'
'Schober, Christoph'
'Shields, Gregory P.'
'Singh, Pawanpreet'
'Sugden, Isaac J.'
'Szalewicz, Krzysztof'
'Taylor, Christopher R.'
'Tkatchenko, Alexandre'
'Tuckerman, Mark E.'
'Vacarro, Francesca'
'Vasileiadis, Manolis'
'Vazquez-Mayagoitia, Alvaro'
'Vogt, Leslie'
'Wang, Yanchao'
'Watson, Rona E.'
'de Wijs, Gilles A.'
'Yang, Jack'
'Zhu, Qiang'
'Groom, Colin R.'
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C8 N4 S3'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                89.99999
_cell_angle_beta                 61.21459
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   10.42754
_cell_length_b                   3.72989
_cell_length_c                   13.17952
_cell_volume                     449.257
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.417003 0.010482 0.851382 Biso 1.000000 C
C2 1.0 0.417003 0.989518 0.351382 Biso 1.000000 C
C3 1.0 0.452643 0.993356 0.733349 Biso 1.000000 C
C4 1.0 0.452643 0.006644 0.233349 Biso 1.000000 C
C5 1.0 0.167678 0.009840 0.795554 Biso 1.000000 C
C6 1.0 0.167678 0.990160 0.295554 Biso 1.000000 C
C7 1.0 0.133163 0.017274 0.909914 Biso 1.000000 C
C8 1.0 0.133163 0.982727 0.409914 Biso 1.000000 C
C9 1.0 0.589090 0.830842 0.669558 Biso 1.000000 C
C10 1.0 0.589090 0.169158 0.169558 Biso 1.000000 C
C11 1.0 0.658442 0.745601 0.550721 Biso 1.000000 C
C12 1.0 0.658442 0.254399 0.050721 Biso 1.000000 C
C13 1.0 0.068774 0.867393 0.760681 Biso 1.000000 C
C14 1.0 0.068774 0.132607 0.260681 Biso 1.000000 C
C15 1.0 0.999681 0.864342 0.994736 Biso 1.000000 C
C16 1.0 0.999681 0.135658 0.494736 Biso 1.000000 C
N1 1.0 0.994258 0.746510 0.725595 Biso 1.000000 N
N2 1.0 0.994258 0.253490 0.225595 Biso 1.000000 N
N3 1.0 0.893008 0.723142 0.063423 Biso 1.000000 N
N4 1.0 0.893008 0.276858 0.563423 Biso 1.000000 N
N5 1.0 0.514147 0.876379 0.878479 Biso 1.000000 N
N6 1.0 0.514147 0.123621 0.378479 Biso 1.000000 N
N7 1.0 0.712130 0.665777 0.452994 Biso 1.000000 N
N8 1.0 0.712130 0.334223 0.952994 Biso 1.000000 N
S1 1.0 0.658971 0.731974 0.762176 Biso 1.000000 S
S2 1.0 0.658971 0.268026 0.262175 Biso 1.000000 S
S3 1.0 0.337989 0.143461 0.679129 Biso 1.000000 S
S4 1.0 0.337989 0.856538 0.179129 Biso 1.000000 S
S5 1.0 0.250019 0.183823 0.961262 Biso 1.000000 S
S6 1.0 0.250019 0.816177 0.461262 Biso 1.000000 S
